methyl N-[4-(4-tert-butylphenyl)-2,5-dioxofuran-3-yl]carbamate

C16H17NO5 — CID 10946614

IUPACmethyl N-[4-(4-tert-butylphenyl)-2,5-dioxofuran-3-yl]carbamate
SMILESCOC(=O)NC1=C(c2ccc(C(C)(C)C)cc2)C(=O)OC1=O
InChIInChI=1S/C16H17NO5/c1-16(2,3)10-7-5-9(6-8-10)11-12(17-15(20)21-4)14(19)22-13(11)18/h5-8H,1-4H3,(H,17,20)
InChIKeyDGRFDENFUIVIFK-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.13
Rot. Bonds2

About methyl N-[4-(4-tert-butylphenyl)-2,5-dioxofuran-3-yl]carbamate

methyl N-[4-(4-tert-butylphenyl)-2,5-dioxofuran-3-yl]carbamate (PubChem CID 10946614) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is methyl N-[4-(4-tert-butylphenyl)-2,5-dioxofuran-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(4-tert-butylphenyl)-2,5-dioxofuran-3-yl]carbamate
PubChem CID10946614
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Namemethyl N-[4-(4-tert-butylphenyl)-2,5-dioxofuran-3-yl]carbamate
SMILESCOC(=O)NC1=C(c2ccc(C(C)(C)C)cc2)C(=O)OC1=O
InChIInChI=1S/C16H17NO5/c1-16(2,3)10-7-5-9(6-8-10)11-12(17-15(20)21-4)14(19)22-13(11)18/h5-8H,1-4H3,(H,17,20)
InChIKeyDGRFDENFUIVIFK-UHFFFAOYSA-N
XLogP2.13
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(4-tert-butylphenyl)-2,5-dioxofuran-3-yl]carbamate?
The IUPAC name of methyl N-[4-(4-tert-butylphenyl)-2,5-dioxofuran-3-yl]carbamate (CID 10946614) is methyl N-[4-(4-tert-butylphenyl)-2,5-dioxofuran-3-yl]carbamate.
What is the SMILES notation for methyl N-[4-(4-tert-butylphenyl)-2,5-dioxofuran-3-yl]carbamate?
The canonical SMILES for methyl N-[4-(4-tert-butylphenyl)-2,5-dioxofuran-3-yl]carbamate is COC(=O)NC1=C(c2ccc(C(C)(C)C)cc2)C(=O)OC1=O.
What is the InChIKey of methyl N-[4-(4-tert-butylphenyl)-2,5-dioxofuran-3-yl]carbamate?
The InChIKey is DGRFDENFUIVIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-16(2,3)10-7-5-9(6-8-10)11-12(17-15(20)21-4)14(19)22-13(11)18/h5-8H,1-4H3,(H,17,20).
What are the key properties of methyl N-[4-(4-tert-butylphenyl)-2,5-dioxofuran-3-yl]carbamate?
methyl N-[4-(4-tert-butylphenyl)-2,5-dioxofuran-3-yl]carbamate has a molecular weight of 303.31 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(4-tert-butylphenyl)-2,5-dioxofuran-3-yl]carbamate is sourced from PubChem (CID 10946614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).